3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide

C27H24F4N4O — CID 71117976

About 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide

3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide (PubChem CID 71117976) has the molecular formula C27H24F4N4O and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide
• PubChem CID: 71117976
• Molecular Formula: C27H24F4N4O
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.19
• IUPAC Name: 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide
• SMILES: CN(Cc1ccncc1)C(=O)c1cnc(C(C)(C)Cc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
• InChI: InChI=1S/C27H24F4N4O/c1-27(2,14-20-21(29)8-9-22(30)24(20)31)26-33-15-23(35(26)19-6-4-18(28)5-7-19)25(36)34(3)16-17-10-12-32-13-11-17/h4-13,15H,14,16H2,1-3H3
• InChIKey: QJBSIFCRKNXTRH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide?

The IUPAC name of 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide (CID 71117976) is 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide.

What is the SMILES notation for 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide?

The canonical SMILES for 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide is CN(Cc1ccncc1)C(=O)c1cnc(C(C)(C)Cc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide?

The InChIKey is QJBSIFCRKNXTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O/c1-27(2,14-20-21(29)8-9-22(30)24(20)31)26-33-15-23(35(26)19-6-4-18(28)5-7-19)25(36)34(3)16-17-10-12-32-13-11-17/h4-13,15H,14,16H2,1-3H3.

What are the key properties of 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide?

3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-N-methyl-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide is sourced from PubChem (CID 71117976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).